1,3-dibenzyl-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 166900
• Molecular Formular: C18H15FN2O2
• Molecular Mass: 310.3223032
• Monoisotopic Mass: 310.11175595
• SMILES: c1(=O)n(cc(c(=O)n1Cc1ccccc1)F)Cc1ccccc1
• Canonical SMILES: O=c1n(Cc2ccccc2)cc(c(=O)n1Cc1ccccc1)F
• InChI: InChI=1S/C18H15FN2O2/c19-16-13-20(11-14-7-3-1-4-8-14)18(23)21(17(16)22)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
• InChIKey: QVRHSLFHSJNNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dibenzyl-5-fluoropyrimidine-2,4-dione
• Synonyms: 5-Fluoro-1,3-bis(phenylmethyl)-2,4(1H,3H)-pyrimidinedione, NSC408345; 1,3-Dibenzyl-5-fluorouracil

Database IDs

• CAS Number: 75500-02-6
• PubChem SID: 162261033
• PubChem CID: 348853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2404504
• LogD (pH = 7.4): 3.2404504
• Log P: 3.2404504
• Molar Refractivity: 85.1908 cm^3
• Polarizability: 32.11456 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer